2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid

C15H17NO4S — CID 173389577

IUPAC2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
SMILESCOC(=O)C(=CC=C(C(=O)O)N(C)C)Sc1ccccc1
InChIInChI=1S/C15H17NO4S/c1-16(2)12(14(17)18)9-10-13(15(19)20-3)21-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)
InChIKeyFXUPWWRWRMAOFM-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.37
Rot. Bonds6

About 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid

2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid (PubChem CID 173389577) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
PubChem CID173389577
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
SMILESCOC(=O)C(=CC=C(C(=O)O)N(C)C)Sc1ccccc1
InChIInChI=1S/C15H17NO4S/c1-16(2)12(14(17)18)9-10-13(15(19)20-3)21-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)
InChIKeyFXUPWWRWRMAOFM-UHFFFAOYSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
CID 131715853
methyl phenylsulfanylformate
CID 10241190
methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
CID 70322833
4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid
CID 173389702
methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 134695129
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
The IUPAC name of 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid (CID 173389577) is 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid.
What is the SMILES notation for 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
The canonical SMILES for 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid is COC(=O)C(=CC=C(C(=O)O)N(C)C)Sc1ccccc1.
What is the InChIKey of 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
The InChIKey is FXUPWWRWRMAOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-16(2)12(14(17)18)9-10-13(15(19)20-3)21-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18).
What are the key properties of 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid has a molecular weight of 307.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid is sourced from PubChem (CID 173389577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).